179687-79-7|2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

Introduction

CAS No. :	179687-79-7	MDL No. :	MFCD09380073
Formula :	C12H9ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWYKHOLLVPAQFF-UHFFFAOYSA-N
M.W :	264.66	Pubchem ID :	17469433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.05
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0875 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0338 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00545 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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